2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid

C16H14ClN3O3S — CID 82022245

IUPAC2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
SMILESCc1sc2ncnc(NC(CO)C(=O)O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O3S/c1-8-12(9-2-4-10(17)5-3-9)13-14(18-7-19-15(13)24-8)20-11(6-21)16(22)23/h2-5,7,11,21H,6H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyHGMPATQTELTQDB-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.18
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid

2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid (PubChem CID 82022245) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
PubChem CID82022245
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
SMILESCc1sc2ncnc(NC(CO)C(=O)O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O3S/c1-8-12(9-2-4-10(17)5-3-9)13-14(18-7-19-15(13)24-8)20-11(6-21)16(22)23/h2-5,7,11,21H,6H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyHGMPATQTELTQDB-UHFFFAOYSA-N
XLogP3.18
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
CID 82022216
2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 82022213
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
5-(4-chlorophenyl)-N-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009828
5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012285
propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012632
(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 735300
(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 155514893
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
N-[1-(4-chlorophenyl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 60631569

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid (CID 82022245) is 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid is Cc1sc2ncnc(NC(CO)C(=O)O)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid?
The InChIKey is HGMPATQTELTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-8-12(9-2-4-10(17)5-3-9)13-14(18-7-19-15(13)24-8)20-11(6-21)16(22)23/h2-5,7,11,21H,6H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid?
2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid has a molecular weight of 363.83 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 82022245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).